WebMO Job Summary
611632: 4-Chloroanisole, NMR - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
7
H
7
ClO
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-806.367102535 Hartree
Dipole Moment
2.8958 Debye
Server
batch (624912)
CPU time
149.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.8439951
0.16157828427
b
0.6793270
0.02265990961
c
0.5980514
0.01994884741
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
52.4245
65.4872
2
O
237.6154
82.5240
3
C*
149.2745
128.2936
4
C*
103.8697
141.5131
5
C*
122.9215
140.6347
6
C*
127.8263
93.7699
7
C*
123.2817
140.7186
8
C*
112.2198
133.8347
9
H*
6.6144
5.5675
10
H*
6.9525
6.7847
11
Cl
742.6218
457.6541
12
H*
6.9430
7.1288
13
H*
6.2832
7.0351
14
H*
3.8793
7.9661
15
H*
3.4790
7.9730
16
H*
3.4790
7.9730
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
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